FMO DATABASE

FMODB ID: 9MM42

Calculation Name: 3MOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MOI

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6580272.902717
FMO2-HF: Nuclear repulsion	6427721.630416
FMO2-HF: Total energy	-152551.272301
FMO2-MP2: Total energy	-152986.202479

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.372	1.055	0.252	-1.09	-2.587	0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.025	0.027	3.573	-0.179	1.540	0.009	-0.637	-1.090	0.001
4	A	4	ARG	1	0.796	0.861	5.951	0.376	0.376	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.022	-0.002	7.956	0.078	0.078	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.066	0.026	12.017	0.042	0.042	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.055	-0.035	15.601	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.023	0.004	18.086	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.002	0.008	21.086	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.005	-0.006	21.633	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.002	0.009	24.582	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.018	-0.024	24.720	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.015	0.003	22.065	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.099	0.050	20.313	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.018	-0.035	20.144	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.047	-0.021	22.601	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.067	-0.022	20.795	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.037	0.018	13.341	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.021	0.025	16.260	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.002	-0.007	16.843	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.031	0.003	15.324	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.026	-0.022	11.832	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.786	0.896	12.313	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.061	-0.051	13.572	0.040	0.040	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.023	0.010	6.896	0.041	0.041	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.003	0.006	7.550	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.773	-0.881	3.820	-0.951	-0.322	0.003	-0.125	-0.507	0.000
28	A	28	ALA	0	0.011	0.018	5.556	-0.723	-0.723	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.026	-0.014	8.301	0.280	0.280	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.002	0.017	10.211	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.016	-0.001	12.347	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.039	0.016	14.396	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.000	-0.006	17.614	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.011	0.011	20.332	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.798	-0.899	23.589	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.048	0.026	26.702	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.063	-0.027	30.114	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.781	-0.879	30.388	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.806	-0.862	31.173	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.049	-0.036	27.245	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.758	0.864	26.304	0.022	0.022	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.767	-0.885	26.181	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.675	0.798	27.375	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.001	-0.006	19.693	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.058	0.018	22.815	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.897	0.940	22.879	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.884	-0.909	22.673	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.023	-0.030	17.789	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.023	0.016	18.558	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.048	-0.014	16.963	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.021	0.000	18.443	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.032	-0.029	20.738	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.015	0.000	20.478	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.004	0.000	25.242	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.080	-0.082	26.522	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.056	-0.004	19.943	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.015	0.006	21.975	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.797	-0.874	23.220	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.019	0.001	18.439	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.038	-0.005	18.080	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.056	-0.011	19.079	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.041	-0.012	20.861	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.034	-0.018	15.227	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.005	0.016	12.304	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.028	-0.015	11.162	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.772	-0.850	7.114	-0.264	-0.264	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.012	0.002	9.733	0.054	0.054	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.007	-0.003	11.586	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.051	-0.029	14.704	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.001	-0.010	16.030	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.003	-0.002	19.657	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.035	-0.017	21.979	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.003	-0.009	25.105	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	HIS	0	0.043	0.012	26.870	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.002	0.005	27.935	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.020	0.010	27.216	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	HIS	1	0.800	0.909	24.060	0.075	0.075	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.001	0.017	24.214	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.895	-0.946	25.987	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.018	0.001	22.255	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.038	0.016	20.028	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.038	0.003	20.823	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.041	0.008	22.635	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.022	-0.001	17.401	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.014	-0.013	18.116	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.966	-0.991	19.569	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.074	-0.041	18.538	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.000	0.011	16.220	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.047	-0.018	12.754	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.064	0.039	10.071	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.011	-0.015	12.568	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.002	0.014	10.998	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.013	0.001	15.133	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.809	-0.882	19.006	-0.114	-0.114	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.848	0.933	21.327	0.093	0.093	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.009	-0.039	24.240	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.002	0.019	22.197	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.023	0.009	24.941	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.021	-0.010	28.116	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.046	-0.022	31.853	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.892	0.903	30.795	0.039	0.039	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.803	-0.879	30.780	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.822	-0.946	28.998	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.013	0.002	26.557	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.777	-0.870	26.227	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.950	0.967	27.370	0.039	0.039	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.040	0.002	22.948	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.013	-0.004	22.676	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.847	-0.905	23.097	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.042	-0.019	23.207	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.026	0.007	17.551	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.821	-0.879	19.157	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.767	0.864	21.200	0.038	0.038	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.016	-0.002	18.980	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.031	0.000	17.711	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.065	-0.016	14.303	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.025	0.007	10.231	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.021	-0.019	13.495	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.006	0.004	12.464	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.014	0.002	15.485	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.060	-0.007	17.681	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.087	-0.008	17.545	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.070	-0.049	18.662	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.746	0.800	20.717	0.080	0.080	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.016	0.005	21.018	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.016	-0.001	15.297	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.739	-0.812	17.883	-0.112	-0.112	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.056	0.024	17.554	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.003	0.026	19.653	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.007	-0.001	22.012	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.869	0.933	12.362	0.266	0.266	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.007	-0.023	19.964	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.007	-0.007	22.354	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.850	0.928	20.145	0.113	0.113	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.034	-0.012	20.813	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.005	-0.005	22.700	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.015	0.009	26.405	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.054	-0.032	20.371	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.895	-0.915	25.684	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.029	0.026	26.925	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.040	-0.046	30.383	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.043	-0.025	31.293	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.026	0.031	33.245	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.837	0.894	32.922	0.039	0.039	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.011	-0.007	30.566	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.009	0.003	33.807	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.068	-0.039	36.208	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.016	0.004	30.084	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.002	-0.002	34.757	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.031	0.008	31.896	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.010	-0.011	33.991	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.024	0.020	31.739	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.020	-0.004	35.260	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.051	0.017	33.686	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.794	-0.891	35.410	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.067	0.032	31.568	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.041	-0.004	35.789	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.043	-0.065	38.768	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.792	0.889	30.585	0.044	0.044	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.031	-0.017	36.306	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.743	0.856	33.016	0.036	0.036	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.962	0.994	33.069	0.036	0.036	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.028	0.005	38.246	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.823	-0.929	35.511	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.769	-0.874	33.563	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.046	-0.030	36.584	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.740	-0.821	39.199	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.024	-0.005	37.840	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.079	-0.054	37.556	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.817	0.896	36.925	0.028	0.028	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.032	0.018	33.571	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.011	-0.003	33.484	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.042	0.027	35.854	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.065	-0.046	34.154	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.001	0.004	33.183	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.074	0.032	30.827	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.063	-0.042	29.164	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.069	-0.020	29.427	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.069	0.028	29.648	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.035	0.019	26.436	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.053	0.048	24.246	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.050	-0.023	26.533	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.018	0.007	27.845	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.748	-0.833	22.955	-0.096	-0.096	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.004	-0.016	24.277	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.001	0.009	25.577	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.848	0.938	25.097	0.078	0.078	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.047	-0.032	20.950	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.025	-0.021	23.415	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.009	-0.012	25.921	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.036	-0.018	25.005	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.001	0.014	25.900	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.871	0.935	28.700	0.049	0.049	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.007	-0.001	29.702	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.022	-0.020	32.516	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.006	0.014	35.549	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.004	-0.004	35.981	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.888	0.958	38.739	0.030	0.030	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.001	-0.007	39.433	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.024	0.002	41.520	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.001	-0.017	39.834	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.041	0.015	42.386	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.898	0.935	42.778	0.025	0.025	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.023	-0.016	44.960	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.777	-0.865	45.521	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.006	0.004	46.399	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.927	0.962	47.570	0.016	0.016	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.755	0.854	40.756	0.024	0.024	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.020	0.038	43.248	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.046	-0.046	38.964	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.791	-0.871	38.654	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.029	0.013	38.610	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.034	-0.008	39.490	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.057	-0.032	37.678	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.002	0.010	39.617	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.026	0.001	37.664	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.005	0.008	38.672	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.004	-0.006	32.825	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.018	0.006	36.404	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	-0.004	31.812	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.871	-0.937	31.060	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.849	-0.918	34.323	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.005	0.007	36.123	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.022	0.036	34.847	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.050	-0.030	36.703	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.018	0.005	33.549	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.004	0.008	35.547	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.009	0.003	31.861	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.015	-0.013	36.112	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	TYR	0	0.003	-0.018	33.179	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.009	-0.010	37.047	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.064	0.037	37.626	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.006	-0.017	38.320	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.799	-0.901	40.339	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.007	0.008	41.595	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.026	0.007	40.563	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.796	-0.891	37.079	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.014	-0.001	35.703	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.759	-0.886	33.013	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.937	-0.962	35.434	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.032	-0.019	37.711	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.031	-0.031	30.098	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.005	-0.005	33.077	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	TRP	0	0.002	0.013	35.466	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.024	0.032	28.873	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.006	0.005	30.222	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.827	-0.903	27.295	-0.064	-0.064	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.007	0.000	25.154	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.066	0.031	24.888	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.834	0.918	25.385	0.037	0.037	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.050	0.027	29.010	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.725	0.843	32.683	0.031	0.031	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.004	0.001	35.110	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.029	0.010	38.846	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.066	-0.051	40.557	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.076	0.053	41.852	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.004	0.015	43.305	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.025	-0.007	41.969	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.024	-0.015	39.011	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.888	0.918	40.881	0.021	0.021	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.848	0.929	44.236	0.016	0.016	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.008	0.002	40.855	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.002	0.003	40.501	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.852	0.932	44.479	0.013	0.013	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.011	-0.013	47.099	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.038	0.015	43.597	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.921	-0.949	46.474	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.002	-0.007	46.470	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.798	-0.912	42.200	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.752	-0.843	40.038	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.009	0.000	38.429	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.769	-0.854	37.563	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.010	0.020	38.070	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.757	0.870	32.085	0.037	0.037	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.805	0.856	33.387	0.016	0.016	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.032	-0.027	33.500	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.904	0.945	34.187	0.025	0.025	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.022	-0.026	30.044	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.058	0.041	29.161	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.038	0.016	24.905	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.018	0.017	28.088	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.045	0.041	30.116	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.005	-0.024	31.243	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.034	-0.014	27.979	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.007	0.007	27.098	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.891	0.948	28.127	0.024	0.024	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.030	-0.033	24.490	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.006	0.023	19.226	0.004	0.004	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.669	-0.816	21.640	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	SER	0	-0.015	0.008	23.896	0.004	0.004	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.019	-0.031	24.278	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.006	-0.002	17.192	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	293	THR	0	-0.040	-0.026	21.185	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.945	-0.965	23.514	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.769	0.910	19.934	0.077	0.077	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.899	0.926	24.826	0.020	0.020	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.025	-0.003	21.083	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.117	-0.035	21.488	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	HIS	1	0.832	0.897	24.687	0.046	0.046	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.010	-0.015	26.735	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.002	0.028	29.023	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.033	-0.010	31.831	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	MET	0	0.005	-0.014	26.589	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.012	-0.002	31.916	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.021	-0.005	29.762	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	THR	0	0.027	0.025	33.229	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	CYS	0	-0.050	-0.026	33.206	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.876	-0.923	35.909	-0.037	-0.037	0.000	0.000	0.000	0.000
309	A	309	HIS	0	-0.017	-0.007	36.162	0.003	0.003	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.016	-0.020	34.598	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.876	-0.914	35.745	-0.036	-0.036	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.045	-0.026	29.232	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.889	0.939	31.780	0.033	0.033	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.002	0.007	27.668	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	SER	0	-0.049	-0.058	28.120	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.038	-0.005	27.718	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.765	-0.868	26.196	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.024	-0.005	24.805	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.036	-0.011	25.631	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.006	0.009	28.223	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.018	-0.021	30.595	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	TYR	0	0.000	-0.012	33.399	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.072	0.032	37.185	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.911	-0.949	38.294	-0.026	-0.026	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.972	-0.980	39.697	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.031	-0.009	40.705	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.078	-0.041	36.106	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.966	0.993	30.101	0.041	0.041	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.868	-0.915	29.288	-0.034	-0.034	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.029	-0.007	25.104	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.006	0.006	23.970	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.009	-0.016	21.113	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.049	-0.022	16.541	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.042	-0.024	14.805	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.049	0.039	13.009	-0.023	-0.023	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.793	0.880	5.325	-0.286	-0.286	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.029	0.002	10.892	0.034	0.034	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.010	-0.008	12.689	0.015	0.015	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.007	-0.003	15.998	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.003	-0.018	15.833	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	341	GLN	0	0.024	0.015	15.539	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	342	GLY	0	-0.017	-0.008	12.212	-0.048	-0.048	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.763	-0.890	11.163	-0.324	-0.324	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.035	-0.029	12.465	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.030	-0.014	7.555	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.796	-0.887	7.710	-0.758	-0.758	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.749	-0.856	8.063	-0.264	-0.264	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.001	0.002	8.405	0.043	0.043	0.000	0.000	0.000	0.000
349	A	349	ARG	1	0.729	0.840	2.713	1.069	1.849	0.239	-0.286	-0.732	0.001
350	A	350	ASP	-1	-0.840	-0.925	4.948	-0.607	-0.506	-0.001	-0.002	-0.098	0.000
351	A	351	ALA	0	-0.010	0.014	6.987	0.135	0.135	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.037	-0.028	5.546	0.074	0.074	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.066	-0.030	3.741	0.064	0.262	0.002	-0.040	-0.160	0.000
354	A	354	GLY	0	-0.017	-0.001	5.553	-0.319	-0.319	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.069	-0.025	6.800	-0.054	-0.054	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.010	-0.025	9.419	0.026	0.026	0.000	0.000	0.000	0.000
357	A	357	PRO	0	-0.016	-0.003	11.081	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.014	0.013	13.182	-0.020	-0.020	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.036	-0.009	14.159	0.020	0.020	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.811	0.882	16.142	0.186	0.186	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.712	-0.852	17.803	-0.089	-0.089	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.027	0.013	18.695	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.803	0.853	21.482	0.061	0.061	0.000	0.000	0.000	0.000
364	A	364	TRP	0	0.000	-0.009	21.264	0.004	0.004	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.018	-0.002	22.523	0.003	0.003	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.772	0.867	23.890	0.052	0.052	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.787	-0.862	26.476	-0.058	-0.058	0.000	0.000	0.000	0.000
368	A	368	THR	0	0.020	-0.011	25.307	0.004	0.004	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.022	0.009	27.882	0.004	0.004	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.820	-0.905	29.958	-0.043	-0.043	0.000	0.000	0.000	0.000
371	A	371	VAL	0	0.013	0.017	31.028	0.003	0.003	0.000	0.000	0.000	0.000
372	A	372	CYS	0	-0.076	-0.040	30.611	0.002	0.002	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.009	-0.009	33.539	0.003	0.003	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.044	0.027	35.757	0.003	0.003	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.018	-0.014	35.597	0.002	0.002	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.020	-0.010	37.181	0.002	0.002	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.902	-0.952	40.001	-0.030	-0.030	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.006	-0.001	41.155	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.035	-0.010	42.242	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.061	-0.023	43.984	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	THR	0	-0.024	-0.025	45.277	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.034	0.001	46.865	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	ARG	1	0.890	0.941	45.665	0.027	0.027	0.000	0.000	0.000	0.000
384	A	384	GLN	0	-0.067	-0.037	42.183	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.005	0.006	39.650	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.766	-0.885	39.831	-0.033	-0.033	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.746	0.854	30.482	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)